(4-chloro-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone

C11H13ClN2O2 — CID 81226471

IUPAC(4-chloro-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1cnccc1Cl)N1CCCOCC1
InChIInChI=1S/C11H13ClN2O2/c12-10-2-3-13-8-9(10)11(15)14-4-1-6-16-7-5-14/h2-3,8H,1,4-7H2
InChIKeyCCARTVVYRBUHNZ-UHFFFAOYSA-N
MW240.69 g/mol
LogP1.60
Rot. Bonds1

About (4-chloro-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone

(4-chloro-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone (PubChem CID 81226471) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is (4-chloro-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(4-chloro-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone
PubChem CID81226471
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Name(4-chloro-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1cnccc1Cl)N1CCCOCC1
InChIInChI=1S/C11H13ClN2O2/c12-10-2-3-13-8-9(10)11(15)14-4-1-6-16-7-5-14/h2-3,8H,1,4-7H2
InChIKeyCCARTVVYRBUHNZ-UHFFFAOYSA-N
XLogP1.60
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of (4-chloro-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone (CID 81226471) is (4-chloro-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (4-chloro-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (4-chloro-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone is O=C(c1cnccc1Cl)N1CCCOCC1.
What is the InChIKey of (4-chloro-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone?
The InChIKey is CCARTVVYRBUHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c12-10-2-3-13-8-9(10)11(15)14-4-1-6-16-7-5-14/h2-3,8H,1,4-7H2.
What are the key properties of (4-chloro-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone?
(4-chloro-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone has a molecular weight of 240.69 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-pyridinyl)-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 81226471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).